flamprop-m_CONF30_gas

Title:	flamprop-m_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379415
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H13ClFNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flamprop-m_CONF30_gas
Cl	-2.256881	2.169166	-2.044432
F	-3.430718	2.707411	0.560384
O	2.419304	-1.969549	0.132522
O	4.541194	0.802607	-0.090266
O	2.677577	0.758111	-1.316357
N	1.247040	-0.195974	0.876275
C	2.524401	0.473384	1.083393
C	0.048387	0.561461	0.786715
C	1.339626	-1.463219	0.347110
C	2.400165	1.821437	1.786798
C	0.072244	-2.190067	0.045079
C	3.226470	0.668792	-0.254696
C	-0.441327	0.961645	-0.450205
C	-0.642983	0.901152	1.942392
C	-1.623840	1.678000	-0.526314
C	-1.816399	1.631593	1.870925
C	-0.026880	-2.827977	-1.186871
C	-0.963532	-2.312989	0.964872
C	-2.301363	2.011546	0.636216
C	-1.166437	-3.546176	-1.510505
C	-2.091658	-3.052547	0.648898
C	-2.200466	-3.660352	-0.593135
H	3.150882	-0.176067	1.697544
H	1.935739	1.709245	2.765118
H	3.394650	2.236452	1.943015
H	1.817803	2.540093	1.212076
H	0.101418	0.718251	-1.352489
H	-0.268929	0.577042	2.904359
H	-2.363756	1.900176	2.764195
H	0.789393	-2.754534	-1.893258
H	-0.889102	-1.847899	1.938305
H	-1.243426	-4.023870	-2.478040
H	-2.888344	-3.152613	1.373922
H	-3.087373	-4.227467	-0.843099
H	4.944556	0.952170	-0.955576

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.716586
F2	C19	1.328692
O3	C9	1.211661
O4	C12	1.331707
O4	H35	0.966350
O5	C12	1.198493
N6	C8	1.420738
N6	C7	1.456911
N6	C9	1.376408
C7	C12	1.523669
C7	H23	1.091534
C7	C10	1.525602
C8	C14	1.388874
C8	C13	1.389222
C9	C11	1.491907
C10	H26	1.088998
C10	H25	1.088872
C10	H24	1.088756
C11	C17	1.390847
C11	C18	1.390669
C13	C15	1.384664
C13	H27	1.080708
C14	H28	1.081824
C14	C16	1.384036
C15	C19	1.386278
C16	C19	1.379877
C16	H29	1.081512
C17	H30	1.081979
C17	C20	1.385330
C18	C21	1.385444
C18	H31	1.081397
C20	H32	1.081778
C20	C22	1.387018
C21	H33	1.081842
C21	C22	1.387052
C22	H34	1.081991

Total SCF energy

	Value	Units
Total Energy	-1458.13262134	Eh
Nuclear Repulsion	1961.31137947	Eh
Electronic Energy	-3419.44400080	Eh
One Electron Energy	-5896.24482276	Eh
Two Electron Energy	2476.80082196	Eh
Potential Energy	-2911.62113639	Eh
Kinetic Energy	1453.48851506	Eh
Virial Ratio	2.00319514
Dispersion correction	-0.020010890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.79227	-11.85174	-0.05947
y	-11.04353	11.40541	0.36188
z	10.52877	-9.49962	1.02914
μ [Debye]			2.77700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.13262134	Eh
Final Single Point Energy	-1458.15263223
Nuclear Repulsion	1961.31137947	Eh
Dispersion correction	-0.020010890	Eh

Report data

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